National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at CID/3-21G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.627 -0.118 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.966 -0.085 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.845 -0.081 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.010 -0.067 1 2
CuH Copper monohydride rHCu 1.463   1.419 -0.044 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.526 -0.038 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.520 -0.026 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.690 -0.023 1 4
CN Cyano radical rC#N 1.172   1.149 -0.023 1 2
C2H Ethynyl radical rC#C 1.217   1.194 -0.023 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.751 -0.023 1 3
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.090 -0.021 3 4
C9H8 Indene rCC 1.415 ±0.170 1.395 -0.020 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.754 -0.020 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.095 -0.020 2 6
C5H8 Ethenylcyclopropane rCH 1.099   1.082 -0.017 1 6
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.631 -0.015 1 2
CH3CH2CHO Propanal rCH 1.115   1.100 -0.015 3 10
NO Nitric oxide rN=O 1.154 ±0.000 1.140 -0.014 1 2
As4 Arsenic tetramer rAsAs 2.435   2.421 -0.014 1 2
P2 Phosphorus diatomic rP#P 1.893   1.880 -0.013 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.159 -0.012 1 2
HS+ sulfur monohydride cation rHS 1.374   1.362 -0.012 1 2
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.281 -0.011 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.814 -0.011 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.764 -0.011 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.469 -0.011 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.799 -0.011 1 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.081 -0.010 1 2
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
Si2 Silicon diatomic rSiSi 2.246   2.238 -0.008 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.635 -0.006 1 3
LiO lithium oxide rLiO 1.688   1.682 -0.006 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.084 -0.006 1 4
B2H6 Diborane rBH 1.200   1.195 -0.005 1 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.090 -0.005 2 6
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 1 5
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.436 -0.004 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 4
GeF Germanium monofluoride rF-Ge 1.745   1.742 -0.003 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.939 -0.003 1 2
CH3NC methyl isocyanide rCH 1.094   1.091 -0.003 1 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.112 -0.003 1 2
C4H8 cyclobutane rCH 1.093   1.091 -0.002 1 5
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.594 -0.002 1 3
C4H8 cyclobutane rCH 1.091   1.089 -0.002 1 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.223 -0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
CH2 Methylene rCH 1.085   1.084 -0.001 1 2
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
C3H8O2 1,3-Propanediol rOH 0.980   0.979 -0.001 6 8
H2CS Thioformaldehyde rC=S 1.611   1.610 -0.001 1 2
As2 Arsenic diatomic rAs#As 2.103   2.102 -0.000 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.000 4 5
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
SiF silicon monofluoride rSiF 1.604   1.606 0.001 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.545 0.001 3 4
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.468 0.001 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.034 0.001 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.002 2 6
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.445 0.002 1 2
SiC silicon monocarbide rC-Si 1.722   1.724 0.002 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.132 0.002 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.506 0.002 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.088 0.004 1 3
CS carbon monosulfide rC#S 1.535   1.539 0.004 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.594 0.004 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.090 0.004 3 5
SiH4 Silane rSiH 1.480 ±0.000 1.485 0.005 1 2
C2 Carbon diatomic rC=C 1.243   1.247 0.005 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.005 1 3
C2H2 Acetylene rC#C 1.203   1.208 0.006 1 2
HS Mercapto radical rSH 1.341   1.347 0.006 1 2
Br2 Bromine diatomic rBrBr 2.281   2.287 0.006 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.281 0.007 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.592 0.007 1 3
BN boron nitride rB=N 1.325   1.332 0.007 1 2
NH2CONH2 Urea rNH 0.998   1.005 0.007 4 8
H2 Hydrogen diatomic rHH 0.741   0.749 0.008 1 2
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
SiH Silylidyne rSiH 1.520   1.528 0.008 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.701 0.008 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.102 0.009 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.484 0.009 1 2
CH3CH2CHO Propanal rCC 1.509   1.519 0.010 2 3
PO2 Phosphorus dioxide rP=O 1.467   1.477 0.010 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.508 0.011 1 2
HClO4 perchloric acid rHO 0.980   0.991 0.011 3 6
BH3 boron trihydride rBH 1.190   1.201 0.011 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.178 0.012 2 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.426 0.012 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.748 0.012 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.904 0.013 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.488 0.013 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.190 0.013 1 2
NO+ nitric oxide cation rN=O 1.066   1.079 0.013 1 2
N2 Nitrogen diatomic rN#N 1.098   1.111 0.014 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.375 0.014 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.939 0.015 1 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.207 0.015 2 4
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.890 0.015 1 2
AlC Aluminum carbide rC=Al 1.955   1.971 0.016 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.429 0.017 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.553 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.063 0.017 1 3
CH3CH2CHO Propanal rCC 1.523   1.540 0.017 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.548 0.018 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.433 0.018 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.695 0.019 1 2
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.554 0.019 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.156 0.020 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.370 0.020 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.623 0.020 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.492 0.021 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.946 0.021 1 4
SO+ sulfur monoxide cation rO=S 1.424   1.445 0.021 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.687 0.021 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.149 0.021 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.447 0.021 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.561 0.022 1 5
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.568 0.023 1 4
HO2 Hydroperoxy radical rOH 0.971   0.994 0.023 1 3
BH Boron monohydride rBH 1.232   1.256 0.024 1 2
SCl sulfur monochloride rSCl 1.975   1.999 0.024 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.494 0.025 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.518 0.025 2 3
C3H6 Cyclopropane rCC 1.501   1.526 0.025 1 2
BeO beryllium oxide rBe=O 1.331   1.356 0.026 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.396 0.026 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.535 0.026 2 3
PF+ phosphorus monofluoride cation rFP 1.500   1.527 0.027 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.353 0.027 1 2
SF Monosulfur monofluoride rSF 1.599   1.626 0.027 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.538 0.027 1 2
FO Oxygen monofluoride rFO 1.354   1.382 0.028 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.580 0.029 3 6
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.776 0.029 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.964 0.030 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.346 0.030 1 3
B2 Boron diatomic rBB 1.590   1.620 0.030 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.018 0.030 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.751 0.030 1 2
H2O Water rOH 0.958 ±0.000 0.988 0.031 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.195 0.031 1 2
BF3 Borane, trifluoro- rBF 1.307   1.338 0.031 1 2
IF Iodine monofluoride rFI 1.910   1.941 0.032 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.436 0.032 1 4
HOBr Hypobromous acid rOH 0.961   0.993 0.032 1 2
PS phosphorus sulfide rP=S 1.900   1.933 0.033 1 2
BeH beryllium monohydride rBeH 1.343   1.377 0.034 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.793 0.035 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.798 0.035 1 3
PO- phosphorus monoxide anion rOP 1.540   1.576 0.036 1 2
GeH germylidene rHGe 1.588   1.624 0.036 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.725 0.036 1 2
HOBr Hypobromous acid rBrO 1.834   1.870 0.036 2 3
SO Sulfur monoxide rS=O 1.481   1.521 0.040 1 2
OH Hydroxyl radical rOH 0.970   1.010 0.040 1 2
AlN Aluminum nitride rN#Al 1.786   1.827 0.040 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.958 0.041 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.651 0.042 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.958 0.042 1 2
CCl2 dichloromethylene rCCl 1.711   1.754 0.043 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.223 0.043 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.311 0.045 1 2
C3H3NO Oxazole rCO 1.357   1.402 0.045 1 5
F2 Fluorine diatomic rFF 1.412   1.459 0.047 1 2
I2 Iodine diatomic rII 2.665   2.715 0.049 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.568 0.052 4 5
MgH+ magnesium monohydride cation rHMg 1.652   1.704 0.052 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.375 0.054 1 2
Li2 Lithium diatomic rLiLi 2.673   2.731 0.058 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.195 0.059 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.947 0.061 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.331 0.066 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.089 0.068 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.457 0.069 1 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.669 0.075 1 2
O2+ diatomic oxygen cation rOO 1.116   1.196 0.080 1 2
BrO Bromine monoxide rOBr 1.718   1.800 0.082 1 2
HO2 Hydroperoxy radical rOO 1.331   1.416 0.086 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.907 0.086 1 2
NaLi lithium sodium rLiNa 2.889   2.978 0.089 1 2
O2 Oxygen diatomic rO=O 1.208   1.298 0.090 1 2
OH- hydroxide anion rOH 0.964   1.058 0.094 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.387 0.144 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.207 0.205 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.883 0.217 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.265 0.225 1 3
C3H3NO Oxazole rCH 1.075   1.423 0.348 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.451 0.364 1 2
194 molecules.